CID 21213

1-(5-methylfurfuryl)biguanide monohydrochloride

Structural Information

Molecular Formula
C8H13N5O
SMILES
CC1=CC=C(O1)CN=C(N)N=C(N)N
InChI
InChI=1S/C8H13N5O/c1-5-2-3-6(14-5)4-12-8(11)13-7(9)10/h2-3H,4H2,1H3,(H6,9,10,11,12,13)
InChIKey
PDNMSYJCDHLCRW-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-2-[(5-methylfuran-2-yl)methyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

195.11201 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.11929 144.7
[M+Na]+ 218.10123 149.9
[M-H]- 194.10473 150.5
[M+NH4]+ 213.14583 163.3
[M+K]+ 234.07517 150.3
[M+H-H2O]+ 178.10927 136.5
[M+HCOO]- 240.11021 173.8
[M+CH3COO]- 254.12586 198.2
[M+Na-2H]- 216.08668 148.1
[M]+ 195.11146 141.1
[M]- 195.11256 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe